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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1c2c(nc1)ncnc2NCc1ccccc1 |
| InChI: | InChI=1/C18H20N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-26H,6-7H2,(H,19,20,21)/q-1/t11-,13+,14+,15+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=44.7515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.388 g/mol | logS: -2.67514 | SlogP: 0.2109 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215696 | Sterimol/B1: 3.40673 | Sterimol/B2: 3.55207 | Sterimol/B3: 5.20965 | |||
| Sterimol/B4: 8.78351 | Sterimol/L: 12.9046 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.939 | Positive charged surface: 354.963 | Negative charged surface: 212.976 | Volume: 341.625 | |||
| Hydrophobic surface: 354.034 | Hydrophilic surface: 213.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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